I am working on a 3*3*3 supercell of ZnO...and I am doping Co into it... but when I am doing the scf calculations, the file does not converge..... The scf Accuracy keeps on oscillating and finally displays the message "100 iterations completed, file does not converge".... I have read forum regarding this problem.. and have accordingly increased the value of degauss to 0.05...ecutwfc to 30 Ry....ecutrho to 400 Ry.... I have kept mixing_ beta=0.1... amd mixing_mode = local-TF..... My structure has 969 electrons and accordingly I have kept the value of nbnd=600... So can anybody plz suggest me where am I making a mistake????????What should I do in order to make my file converge...
Thanks in advance... sincerely, Miss Kajal (UTA)(University of Delhi) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100316/01991e40/attachment.htm
